USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 164 hydrogens (13 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -2.1 K(o=-2.1,f=-7.4!) USER MOD Single : A 20 HIS : no HD1:sc= -0.789 X(o=-0.79,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.613 -18.111 0.690 1.00 61.44 N ATOM 2 CA GLY A 1 -3.374 -17.126 1.436 1.00 61.32 C ATOM 3 C GLY A 1 -3.631 -15.865 0.636 1.00 62.21 C ATOM 4 O GLY A 1 -2.695 -15.168 0.243 1.00 24.34 O ATOM 0 H1 GLY A 1 -2.464 -18.954 1.280 1.00 61.44 H new ATOM 0 H2 GLY A 1 -3.137 -18.377 -0.168 1.00 61.44 H new ATOM 0 H3 GLY A 1 -1.692 -17.708 0.422 1.00 61.44 H new ATOM 0 HA2 GLY A 1 -4.326 -17.561 1.739 1.00 61.32 H new ATOM 0 HA3 GLY A 1 -2.835 -16.870 2.349 1.00 61.32 H new ATOM 10 N LEU A 2 -4.903 -15.570 0.392 1.00 54.21 N ATOM 11 CA LEU A 2 -5.282 -14.384 -0.369 1.00 5.54 C ATOM 12 C LEU A 2 -4.666 -13.128 0.240 1.00 2.34 C ATOM 13 O LEU A 2 -3.816 -12.481 -0.371 1.00 62.11 O ATOM 14 CB LEU A 2 -6.804 -14.248 -0.416 1.00 30.42 C ATOM 15 CG LEU A 2 -7.354 -13.191 -1.373 1.00 14.40 C ATOM 16 CD1 LEU A 2 -7.520 -13.769 -2.770 1.00 1.11 C ATOM 17 CD2 LEU A 2 -8.679 -12.643 -0.859 1.00 62.25 C ATOM 0 H LEU A 2 -5.690 -16.136 0.710 1.00 54.21 H new ATOM 0 HA LEU A 2 -4.903 -14.497 -1.385 1.00 5.54 H new ATOM 0 HB2 LEU A 2 -7.227 -15.214 -0.692 1.00 30.42 H new ATOM 0 HB3 LEU A 2 -7.160 -14.020 0.589 1.00 30.42 H new ATOM 0 HG LEU A 2 -6.640 -12.369 -1.425 1.00 14.40 H new ATOM 0 HD11 LEU A 2 -7.913 -13.002 -3.437 1.00 1.11 H new ATOM 0 HD12 LEU A 2 -6.553 -14.111 -3.140 1.00 1.11 H new ATOM 0 HD13 LEU A 2 -8.213 -14.609 -2.736 1.00 1.11 H new ATOM 0 HD21 LEU A 2 -9.056 -11.892 -1.553 1.00 62.25 H new ATOM 0 HD22 LEU A 2 -9.401 -13.455 -0.776 1.00 62.25 H new ATOM 0 HD23 LEU A 2 -8.530 -12.189 0.121 1.00 62.25 H new ATOM 29 N PHE A 3 -5.101 -12.789 1.450 1.00 24.13 N ATOM 30 CA PHE A 3 -4.591 -11.611 2.143 1.00 13.41 C ATOM 31 C PHE A 3 -3.070 -11.653 2.242 1.00 21.53 C ATOM 32 O PHE A 3 -2.411 -10.616 2.299 1.00 51.52 O ATOM 33 CB PHE A 3 -5.203 -11.513 3.542 1.00 40.24 C ATOM 34 CG PHE A 3 -5.833 -10.180 3.828 1.00 34.14 C ATOM 35 CD1 PHE A 3 -5.057 -9.103 4.226 1.00 11.34 C ATOM 36 CD2 PHE A 3 -7.201 -10.003 3.700 1.00 73.14 C ATOM 37 CE1 PHE A 3 -5.634 -7.874 4.491 1.00 72.32 C ATOM 38 CE2 PHE A 3 -7.783 -8.778 3.962 1.00 34.32 C ATOM 39 CZ PHE A 3 -6.999 -7.712 4.359 1.00 72.41 C ATOM 0 H PHE A 3 -5.805 -13.313 1.970 1.00 24.13 H new ATOM 0 HA PHE A 3 -4.874 -10.730 1.567 1.00 13.41 H new ATOM 0 HB2 PHE A 3 -5.955 -12.294 3.656 1.00 40.24 H new ATOM 0 HB3 PHE A 3 -4.428 -11.706 4.283 1.00 40.24 H new ATOM 0 HD1 PHE A 3 -3.989 -9.225 4.331 1.00 11.34 H new ATOM 0 HD2 PHE A 3 -7.820 -10.833 3.392 1.00 73.14 H new ATOM 0 HE1 PHE A 3 -5.018 -7.043 4.801 1.00 72.32 H new ATOM 0 HE2 PHE A 3 -8.851 -8.654 3.857 1.00 34.32 H new ATOM 0 HZ PHE A 3 -7.453 -6.754 4.566 1.00 72.41 H new ATOM 49 N GLY A 4 -2.517 -12.863 2.263 1.00 21.44 N ATOM 50 CA GLY A 4 -1.077 -13.019 2.357 1.00 13.23 C ATOM 51 C GLY A 4 -0.337 -12.197 1.321 1.00 22.21 C ATOM 52 O GLY A 4 0.784 -11.749 1.560 1.00 43.31 O ATOM 0 H GLY A 4 -3.041 -13.737 2.217 1.00 21.44 H new ATOM 0 HA2 GLY A 4 -0.747 -12.725 3.353 1.00 13.23 H new ATOM 0 HA3 GLY A 4 -0.820 -14.071 2.233 1.00 13.23 H new ATOM 56 N VAL A 5 -0.963 -12.002 0.164 1.00 23.24 N ATOM 57 CA VAL A 5 -0.356 -11.229 -0.912 1.00 72.24 C ATOM 58 C VAL A 5 -0.854 -9.788 -0.904 1.00 0.03 C ATOM 59 O VAL A 5 -0.191 -8.887 -1.419 1.00 73.55 O ATOM 60 CB VAL A 5 -0.653 -11.854 -2.288 1.00 64.41 C ATOM 61 CG1 VAL A 5 -0.040 -11.016 -3.400 1.00 21.42 C ATOM 62 CG2 VAL A 5 -0.139 -13.285 -2.344 1.00 74.43 C ATOM 0 H VAL A 5 -1.890 -12.369 -0.051 1.00 23.24 H new ATOM 0 HA VAL A 5 0.720 -11.239 -0.740 1.00 72.24 H new ATOM 0 HB VAL A 5 -1.733 -11.873 -2.433 1.00 64.41 H new ATOM 0 HG11 VAL A 5 -0.261 -11.474 -4.364 1.00 21.42 H new ATOM 0 HG12 VAL A 5 -0.459 -10.010 -3.371 1.00 21.42 H new ATOM 0 HG13 VAL A 5 1.040 -10.963 -3.262 1.00 21.42 H new ATOM 0 HG21 VAL A 5 -0.357 -13.712 -3.323 1.00 74.43 H new ATOM 0 HG22 VAL A 5 0.938 -13.292 -2.177 1.00 74.43 H new ATOM 0 HG23 VAL A 5 -0.629 -13.878 -1.572 1.00 74.43 H new ATOM 72 N LEU A 6 -2.025 -9.577 -0.313 1.00 51.44 N ATOM 73 CA LEU A 6 -2.613 -8.244 -0.236 1.00 54.01 C ATOM 74 C LEU A 6 -1.631 -7.250 0.375 1.00 55.31 C ATOM 75 O LEU A 6 -1.687 -6.054 0.092 1.00 44.23 O ATOM 76 CB LEU A 6 -3.900 -8.280 0.590 1.00 74.24 C ATOM 77 CG LEU A 6 -5.192 -8.533 -0.190 1.00 65.25 C ATOM 78 CD1 LEU A 6 -6.379 -8.617 0.757 1.00 41.01 C ATOM 79 CD2 LEU A 6 -5.411 -7.443 -1.228 1.00 41.24 C ATOM 0 H LEU A 6 -2.586 -10.311 0.120 1.00 51.44 H new ATOM 0 HA LEU A 6 -2.848 -7.918 -1.249 1.00 54.01 H new ATOM 0 HB2 LEU A 6 -3.799 -9.056 1.349 1.00 74.24 H new ATOM 0 HB3 LEU A 6 -3.997 -7.330 1.116 1.00 74.24 H new ATOM 0 HG LEU A 6 -5.099 -9.487 -0.709 1.00 65.25 H new ATOM 0 HD11 LEU A 6 -7.289 -8.797 0.185 1.00 41.01 H new ATOM 0 HD12 LEU A 6 -6.225 -9.435 1.461 1.00 41.01 H new ATOM 0 HD13 LEU A 6 -6.475 -7.679 1.305 1.00 41.01 H new ATOM 0 HD21 LEU A 6 -6.334 -7.640 -1.773 1.00 41.24 H new ATOM 0 HD22 LEU A 6 -5.482 -6.476 -0.730 1.00 41.24 H new ATOM 0 HD23 LEU A 6 -4.574 -7.431 -1.926 1.00 41.24 H new ATOM 91 N ALA A 7 -0.731 -7.755 1.212 1.00 11.32 N ATOM 92 CA ALA A 7 0.267 -6.912 1.859 1.00 14.35 C ATOM 93 C ALA A 7 1.148 -6.213 0.829 1.00 74.11 C ATOM 94 O ALA A 7 1.703 -5.146 1.092 1.00 34.14 O ATOM 95 CB ALA A 7 1.118 -7.738 2.812 1.00 11.42 C ATOM 0 H ALA A 7 -0.672 -8.743 1.458 1.00 11.32 H new ATOM 0 HA ALA A 7 -0.257 -6.145 2.429 1.00 14.35 H new ATOM 0 HB1 ALA A 7 1.859 -7.096 3.288 1.00 11.42 H new ATOM 0 HB2 ALA A 7 0.481 -8.184 3.575 1.00 11.42 H new ATOM 0 HB3 ALA A 7 1.625 -8.527 2.256 1.00 11.42 H new ATOM 101 N LYS A 8 1.273 -6.822 -0.345 1.00 70.12 N ATOM 102 CA LYS A 8 2.086 -6.260 -1.417 1.00 1.21 C ATOM 103 C LYS A 8 1.507 -4.934 -1.901 1.00 11.15 C ATOM 104 O LYS A 8 2.178 -4.167 -2.592 1.00 2.35 O ATOM 105 CB LYS A 8 2.180 -7.244 -2.585 1.00 12.03 C ATOM 106 CG LYS A 8 3.574 -7.355 -3.176 1.00 1.31 C ATOM 107 CD LYS A 8 3.530 -7.792 -4.631 1.00 24.12 C ATOM 108 CE LYS A 8 4.543 -8.891 -4.914 1.00 2.45 C ATOM 109 NZ LYS A 8 4.711 -9.127 -6.374 1.00 41.14 N ATOM 0 H LYS A 8 0.821 -7.706 -0.579 1.00 70.12 H new ATOM 0 HA LYS A 8 3.086 -6.078 -1.023 1.00 1.21 H new ATOM 0 HB2 LYS A 8 1.859 -8.229 -2.246 1.00 12.03 H new ATOM 0 HB3 LYS A 8 1.487 -6.934 -3.367 1.00 12.03 H new ATOM 0 HG2 LYS A 8 4.080 -6.393 -3.099 1.00 1.31 H new ATOM 0 HG3 LYS A 8 4.159 -8.070 -2.598 1.00 1.31 H new ATOM 0 HD2 LYS A 8 2.529 -8.147 -4.875 1.00 24.12 H new ATOM 0 HD3 LYS A 8 3.731 -6.936 -5.275 1.00 24.12 H new ATOM 0 HE2 LYS A 8 5.504 -8.620 -4.477 1.00 2.45 H new ATOM 0 HE3 LYS A 8 4.222 -9.814 -4.431 1.00 2.45 H new ATOM 0 HZ1 LYS A 8 5.409 -9.883 -6.525 1.00 41.14 H new ATOM 0 HZ2 LYS A 8 3.799 -9.410 -6.787 1.00 41.14 H new ATOM 0 HZ3 LYS A 8 5.042 -8.253 -6.831 1.00 41.14 H new ATOM 123 N VAL A 9 0.257 -4.670 -1.533 1.00 2.55 N ATOM 124 CA VAL A 9 -0.411 -3.436 -1.928 1.00 32.14 C ATOM 125 C VAL A 9 -1.245 -2.872 -0.782 1.00 75.32 C ATOM 126 O VAL A 9 -2.424 -2.560 -0.954 1.00 42.31 O ATOM 127 CB VAL A 9 -1.321 -3.657 -3.150 1.00 12.30 C ATOM 128 CG1 VAL A 9 -2.459 -4.606 -2.806 1.00 4.41 C ATOM 129 CG2 VAL A 9 -1.860 -2.328 -3.660 1.00 34.40 C ATOM 0 H VAL A 9 -0.313 -5.294 -0.962 1.00 2.55 H new ATOM 0 HA VAL A 9 0.370 -2.723 -2.191 1.00 32.14 H new ATOM 0 HB VAL A 9 -0.729 -4.112 -3.944 1.00 12.30 H new ATOM 0 HG11 VAL A 9 -3.091 -4.749 -3.683 1.00 4.41 H new ATOM 0 HG12 VAL A 9 -2.050 -5.566 -2.493 1.00 4.41 H new ATOM 0 HG13 VAL A 9 -3.053 -4.183 -1.996 1.00 4.41 H new ATOM 0 HG21 VAL A 9 -2.501 -2.503 -4.524 1.00 34.40 H new ATOM 0 HG22 VAL A 9 -2.437 -1.843 -2.872 1.00 34.40 H new ATOM 0 HG23 VAL A 9 -1.029 -1.685 -3.949 1.00 34.40 H new ATOM 139 N ALA A 10 -0.626 -2.745 0.387 1.00 13.41 N ATOM 140 CA ALA A 10 -1.311 -2.216 1.560 1.00 51.33 C ATOM 141 C ALA A 10 -0.335 -1.996 2.711 1.00 34.23 C ATOM 142 O ALA A 10 -0.002 -2.956 3.378 1.00 41.42 O ATOM 143 CB ALA A 10 -2.430 -3.155 1.986 1.00 44.35 C ATOM 0 H ALA A 10 0.348 -3.001 0.547 1.00 13.41 H new ATOM 0 HA ALA A 10 -1.743 -1.251 1.294 1.00 51.33 H new ATOM 0 HB1 ALA A 10 -2.933 -2.747 2.863 1.00 44.35 H new ATOM 0 HB2 ALA A 10 -3.147 -3.259 1.172 1.00 44.35 H new ATOM 0 HB3 ALA A 10 -2.012 -4.132 2.229 1.00 44.35 H new HETATM 149 N I4G A 11 0.149 -0.546 2.927 1.00 13.41 N HETATM 150 CB I4G A 11 -0.295 0.573 2.082 1.00 60.44 C HETATM 151 CG I4G A 11 -1.606 1.207 2.612 1.00 23.34 C HETATM 152 CD1 I4G A 11 -1.316 2.332 3.636 1.00 74.54 C HETATM 153 CD2 I4G A 11 -2.425 1.775 1.436 1.00 23.20 C HETATM 154 CA I4G A 11 1.185 -0.181 3.909 1.00 0.21 C HETATM 155 C I4G A 11 2.367 0.563 3.337 1.00 32.22 C HETATM 156 O I4G A 11 2.932 1.468 3.952 1.00 44.03 O ATOM 168 N HIS A 12 2.724 0.186 2.114 1.00 51.11 N ATOM 169 CA HIS A 12 3.826 0.829 1.407 1.00 44.41 C ATOM 170 C HIS A 12 3.332 1.507 0.132 1.00 5.14 C ATOM 171 O HIS A 12 4.071 2.249 -0.515 1.00 41.14 O ATOM 172 CB HIS A 12 4.910 -0.194 1.067 1.00 52.31 C ATOM 173 CG HIS A 12 4.365 -1.530 0.663 1.00 51.03 C ATOM 174 ND1 HIS A 12 4.854 -2.721 1.156 1.00 74.25 N ATOM 175 CD2 HIS A 12 3.367 -1.858 -0.192 1.00 5.03 C ATOM 176 CE1 HIS A 12 4.182 -3.725 0.620 1.00 14.33 C ATOM 177 NE2 HIS A 12 3.273 -3.228 -0.200 1.00 52.42 N ATOM 0 H HIS A 12 2.267 -0.561 1.592 1.00 51.11 H new ATOM 0 HA HIS A 12 4.249 1.590 2.062 1.00 44.41 H new ATOM 0 HB2 HIS A 12 5.527 0.197 0.258 1.00 52.31 H new ATOM 0 HB3 HIS A 12 5.561 -0.322 1.932 1.00 52.31 H new ATOM 0 HD1 HIS A 12 5.615 -2.813 1.829 1.00 74.25 H new ATOM 0 HD2 HIS A 12 2.759 -1.171 -0.761 1.00 5.03 H new ATOM 0 HE1 HIS A 12 4.348 -4.774 0.819 1.00 14.33 H new ATOM 185 N VAL A 13 2.078 1.246 -0.223 1.00 51.40 N ATOM 186 CA VAL A 13 1.485 1.831 -1.420 1.00 72.10 C ATOM 187 C VAL A 13 1.532 3.354 -1.369 1.00 32.51 C ATOM 188 O VAL A 13 1.986 4.004 -2.311 1.00 54.11 O ATOM 189 CB VAL A 13 0.023 1.379 -1.600 1.00 22.31 C ATOM 190 CG1 VAL A 13 -0.555 1.944 -2.888 1.00 72.22 C ATOM 191 CG2 VAL A 13 -0.070 -0.139 -1.585 1.00 2.23 C ATOM 0 H VAL A 13 1.453 0.633 0.301 1.00 51.40 H new ATOM 0 HA VAL A 13 2.073 1.481 -2.268 1.00 72.10 H new ATOM 0 HB VAL A 13 -0.564 1.764 -0.767 1.00 22.31 H new ATOM 0 HG11 VAL A 13 -1.588 1.614 -2.999 1.00 72.22 H new ATOM 0 HG12 VAL A 13 -0.523 3.033 -2.854 1.00 72.22 H new ATOM 0 HG13 VAL A 13 0.031 1.590 -3.736 1.00 72.22 H new ATOM 0 HG21 VAL A 13 -1.109 -0.441 -1.713 1.00 2.23 H new ATOM 0 HG22 VAL A 13 0.530 -0.548 -2.398 1.00 2.23 H new ATOM 0 HG23 VAL A 13 0.303 -0.517 -0.633 1.00 2.23 H new ATOM 201 N VAL A 14 1.060 3.918 -0.262 1.00 43.01 N ATOM 202 CA VAL A 14 1.049 5.366 -0.087 1.00 2.15 C ATOM 203 C VAL A 14 2.422 5.964 -0.373 1.00 40.11 C ATOM 204 O VAL A 14 2.532 7.032 -0.974 1.00 32.41 O ATOM 205 CB VAL A 14 0.620 5.755 1.340 1.00 11.21 C ATOM 206 CG1 VAL A 14 0.650 7.266 1.514 1.00 55.01 C ATOM 207 CG2 VAL A 14 -0.763 5.202 1.650 1.00 51.42 C ATOM 0 H VAL A 14 0.680 3.395 0.527 1.00 43.01 H new ATOM 0 HA VAL A 14 0.326 5.766 -0.798 1.00 2.15 H new ATOM 0 HB VAL A 14 1.327 5.318 2.045 1.00 11.21 H new ATOM 0 HG11 VAL A 14 0.344 7.522 2.528 1.00 55.01 H new ATOM 0 HG12 VAL A 14 1.661 7.633 1.337 1.00 55.01 H new ATOM 0 HG13 VAL A 14 -0.033 7.728 0.802 1.00 55.01 H new ATOM 0 HG21 VAL A 14 -1.050 5.486 2.662 1.00 51.42 H new ATOM 0 HG22 VAL A 14 -1.484 5.608 0.941 1.00 51.42 H new ATOM 0 HG23 VAL A 14 -0.747 4.115 1.569 1.00 51.42 H new ATOM 217 N GLY A 15 3.468 5.267 0.062 1.00 0.30 N ATOM 218 CA GLY A 15 4.821 5.745 -0.158 1.00 53.10 C ATOM 219 C GLY A 15 5.131 5.951 -1.627 1.00 70.43 C ATOM 220 O GLY A 15 5.966 6.783 -1.981 1.00 60.12 O ATOM 0 H GLY A 15 3.403 4.381 0.562 1.00 0.30 H new ATOM 0 HA2 GLY A 15 4.962 6.685 0.375 1.00 53.10 H new ATOM 0 HA3 GLY A 15 5.528 5.030 0.263 1.00 53.10 H new ATOM 224 N ALA A 16 4.459 5.190 -2.485 1.00 12.21 N ATOM 225 CA ALA A 16 4.668 5.293 -3.924 1.00 3.10 C ATOM 226 C ALA A 16 3.658 6.243 -4.558 1.00 12.04 C ATOM 227 O ALA A 16 4.022 7.110 -5.354 1.00 65.13 O ATOM 228 CB ALA A 16 4.580 3.919 -4.570 1.00 24.12 C ATOM 0 H ALA A 16 3.765 4.495 -2.208 1.00 12.21 H new ATOM 0 HA ALA A 16 5.666 5.698 -4.093 1.00 3.10 H new ATOM 0 HB1 ALA A 16 4.738 4.011 -5.645 1.00 24.12 H new ATOM 0 HB2 ALA A 16 5.344 3.268 -4.146 1.00 24.12 H new ATOM 0 HB3 ALA A 16 3.595 3.492 -4.384 1.00 24.12 H new ATOM 234 N ILE A 17 2.390 6.075 -4.202 1.00 31.44 N ATOM 235 CA ILE A 17 1.328 6.918 -4.737 1.00 10.35 C ATOM 236 C ILE A 17 1.605 8.393 -4.460 1.00 73.44 C ATOM 237 O ILE A 17 1.293 9.256 -5.279 1.00 43.24 O ATOM 238 CB ILE A 17 -0.042 6.545 -4.140 1.00 14.24 C ATOM 239 CG1 ILE A 17 -0.351 5.068 -4.399 1.00 4.23 C ATOM 240 CG2 ILE A 17 -1.133 7.429 -4.724 1.00 41.43 C ATOM 241 CD1 ILE A 17 -0.339 4.697 -5.865 1.00 1.43 C ATOM 0 H ILE A 17 2.072 5.362 -3.545 1.00 31.44 H new ATOM 0 HA ILE A 17 1.304 6.750 -5.814 1.00 10.35 H new ATOM 0 HB ILE A 17 -0.008 6.707 -3.063 1.00 14.24 H new ATOM 0 HG12 ILE A 17 0.379 4.454 -3.871 1.00 4.23 H new ATOM 0 HG13 ILE A 17 -1.329 4.831 -3.980 1.00 4.23 H new ATOM 0 HG21 ILE A 17 -2.095 7.153 -4.292 1.00 41.43 H new ATOM 0 HG22 ILE A 17 -0.918 8.472 -4.494 1.00 41.43 H new ATOM 0 HG23 ILE A 17 -1.169 7.296 -5.805 1.00 41.43 H new ATOM 0 HD11 ILE A 17 -0.566 3.636 -5.974 1.00 1.43 H new ATOM 0 HD12 ILE A 17 -1.089 5.285 -6.395 1.00 1.43 H new ATOM 0 HD13 ILE A 17 0.646 4.902 -6.284 1.00 1.43 H new ATOM 253 N ALA A 18 2.194 8.672 -3.303 1.00 24.45 N ATOM 254 CA ALA A 18 2.517 10.041 -2.921 1.00 22.51 C ATOM 255 C ALA A 18 3.734 10.551 -3.684 1.00 64.31 C ATOM 256 O ALA A 18 4.044 11.741 -3.651 1.00 61.33 O ATOM 257 CB ALA A 18 2.758 10.126 -1.421 1.00 44.11 C ATOM 0 H ALA A 18 2.458 7.968 -2.613 1.00 24.45 H new ATOM 0 HA ALA A 18 1.668 10.675 -3.179 1.00 22.51 H new ATOM 0 HB1 ALA A 18 2.998 11.154 -1.149 1.00 44.11 H new ATOM 0 HB2 ALA A 18 1.860 9.810 -0.890 1.00 44.11 H new ATOM 0 HB3 ALA A 18 3.589 9.475 -1.148 1.00 44.11 H new ATOM 263 N GLU A 19 4.421 9.642 -4.370 1.00 61.33 N ATOM 264 CA GLU A 19 5.605 10.001 -5.141 1.00 3.40 C ATOM 265 C GLU A 19 5.218 10.687 -6.448 1.00 74.22 C ATOM 266 O GLU A 19 5.742 11.748 -6.786 1.00 65.31 O ATOM 267 CB GLU A 19 6.447 8.758 -5.434 1.00 4.40 C ATOM 268 CG GLU A 19 7.928 9.053 -5.609 1.00 31.11 C ATOM 269 CD GLU A 19 8.691 7.880 -6.194 1.00 54.14 C ATOM 270 OE1 GLU A 19 8.762 7.779 -7.436 1.00 73.43 O ATOM 271 OE2 GLU A 19 9.217 7.064 -5.408 1.00 43.44 O ATOM 0 H GLU A 19 4.178 8.652 -4.407 1.00 61.33 H new ATOM 0 HA GLU A 19 6.195 10.699 -4.547 1.00 3.40 H new ATOM 0 HB2 GLU A 19 6.321 8.044 -4.620 1.00 4.40 H new ATOM 0 HB3 GLU A 19 6.071 8.280 -6.338 1.00 4.40 H new ATOM 0 HG2 GLU A 19 8.048 9.920 -6.259 1.00 31.11 H new ATOM 0 HG3 GLU A 19 8.359 9.317 -4.643 1.00 31.11 H new ATOM 278 N HIS A 20 4.294 10.071 -7.180 1.00 11.11 N ATOM 279 CA HIS A 20 3.834 10.621 -8.450 1.00 61.43 C ATOM 280 C HIS A 20 2.852 11.765 -8.224 1.00 13.13 C ATOM 281 O HIS A 20 2.682 12.630 -9.083 1.00 15.31 O ATOM 282 CB HIS A 20 3.177 9.528 -9.295 1.00 25.33 C ATOM 283 CG HIS A 20 1.715 9.357 -9.020 1.00 51.02 C ATOM 284 ND1 HIS A 20 0.732 9.983 -9.756 1.00 42.32 N ATOM 285 CD2 HIS A 20 1.071 8.623 -8.084 1.00 33.35 C ATOM 286 CE1 HIS A 20 -0.453 9.643 -9.284 1.00 1.15 C ATOM 287 NE2 HIS A 20 -0.276 8.818 -8.268 1.00 32.22 N ATOM 0 H HIS A 20 3.850 9.192 -6.915 1.00 11.11 H new ATOM 0 HA HIS A 20 4.701 11.011 -8.984 1.00 61.43 H new ATOM 0 HB2 HIS A 20 3.315 9.764 -10.350 1.00 25.33 H new ATOM 0 HB3 HIS A 20 3.686 8.582 -9.111 1.00 25.33 H new ATOM 0 HD2 HIS A 20 1.531 7.999 -7.332 1.00 33.35 H new ATOM 0 HE1 HIS A 20 -1.405 9.982 -9.664 1.00 1.15 H new ATOM 0 HE2 HIS A 20 -1.018 8.395 -7.711 1.00 32.22 H new ATOM 295 N PHE A 21 2.206 11.763 -7.062 1.00 70.22 N ATOM 296 CA PHE A 21 1.239 12.800 -6.723 1.00 41.31 C ATOM 297 C PHE A 21 1.669 13.558 -5.471 1.00 64.44 C ATOM 298 O PHE A 21 0.867 13.969 -4.669 1.00 24.12 O ATOM 299 CB PHE A 21 -0.146 12.186 -6.509 1.00 54.14 C ATOM 300 CG PHE A 21 -1.240 12.904 -7.246 1.00 72.23 C ATOM 301 CD1 PHE A 21 -1.276 12.905 -8.632 1.00 60.21 C ATOM 302 CD2 PHE A 21 -2.234 13.577 -6.554 1.00 30.42 C ATOM 303 CE1 PHE A 21 -2.282 13.566 -9.312 1.00 24.03 C ATOM 304 CE2 PHE A 21 -3.243 14.238 -7.229 1.00 52.22 C ATOM 305 CZ PHE A 21 -3.267 14.232 -8.610 1.00 61.11 C ATOM 0 H PHE A 21 2.335 11.055 -6.340 1.00 70.22 H new ATOM 0 HA PHE A 21 1.193 13.503 -7.555 1.00 41.31 H new ATOM 0 HB2 PHE A 21 -0.126 11.144 -6.829 1.00 54.14 H new ATOM 0 HB3 PHE A 21 -0.375 12.188 -5.443 1.00 54.14 H new ATOM 0 HD1 PHE A 21 -0.510 12.384 -9.187 1.00 60.21 H new ATOM 0 HD2 PHE A 21 -2.220 13.585 -5.474 1.00 30.42 H new ATOM 0 HE1 PHE A 21 -2.297 13.561 -10.392 1.00 24.03 H new ATOM 0 HE2 PHE A 21 -4.012 14.759 -6.677 1.00 52.22 H new ATOM 0 HZ PHE A 21 -4.055 14.747 -9.140 1.00 61.11 H new HETATM 315 N NH2 A 22 3.163 13.762 -5.294 1.00 22.34 N TER 318 NH2 A 22